element(s):
['C']
AFLOW prototype label:
A_hR14_166_7c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.51778493]
[0. 0. 0.672604 ]
[0. 0. 0.70814845]
[0. 0. 0.76813059]
[0. 0. 0.80367798]
[0. 0. 0.91047725]
[0. 0. 0.94657679]]
spacegroup = 166
cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]]
=========================================
Step Time Energy fmax
BFGS: 0 15:56:18 -273.392799 0.963588
BFGS: 1 15:56:18 -273.460565 0.924615
BFGS: 2 15:56:19 -273.542533 0.863945
BFGS: 3 15:56:19 -273.631512 0.801299
BFGS: 4 15:56:20 -273.719629 0.745825
BFGS: 5 15:56:20 -273.807623 0.719337
BFGS: 6 15:56:20 -273.893926 0.702021
BFGS: 7 15:56:21 -273.977359 0.668430
BFGS: 8 15:56:22 -274.057074 0.625692
BFGS: 9 15:56:23 -274.132371 0.577281
BFGS: 10 15:56:24 -274.202626 0.525066
BFGS: 11 15:56:25 -274.267275 0.470168
BFGS: 12 15:56:25 -274.325810 0.413328
BFGS: 13 15:56:26 -274.377783 0.355068
BFGS: 14 15:56:26 -274.422807 0.295771
BFGS: 15 15:56:26 -274.460549 0.235715
BFGS: 16 15:56:27 -274.490726 0.175089
BFGS: 17 15:56:27 -274.513089 0.126731
BFGS: 18 15:56:28 -274.527405 0.079239
BFGS: 19 15:56:28 -274.533430 0.035683
BFGS: 20 15:56:28 -274.533805 0.037884
BFGS: 21 15:56:29 -274.534196 0.039474
BFGS: 22 15:56:29 -274.534632 0.035886
BFGS: 23 15:56:29 -274.534856 0.030034
BFGS: 24 15:56:29 -274.534964 0.026059
BFGS: 25 15:56:31 -274.535034 0.024495
BFGS: 26 15:56:32 -274.535098 0.024597
BFGS: 27 15:56:33 -274.535155 0.025540
BFGS: 28 15:56:34 -274.535226 0.026211
BFGS: 29 15:56:35 -274.535348 0.025214
BFGS: 30 15:56:36 -274.535540 0.019990
BFGS: 31 15:56:36 -274.535732 0.015751
BFGS: 32 15:56:37 -274.535820 0.007921
BFGS: 33 15:56:38 -274.535835 0.002150
BFGS: 34 15:56:39 -274.535836 0.000550
BFGS: 35 15:56:40 -274.535836 0.000202
BFGS: 36 15:56:41 -274.535836 0.000039
BFGS: 37 15:56:41 -274.535836 0.000008
BFGS: 38 15:56:42 -274.535836 0.000002
BFGS: 39 15:56:42 -274.535836 0.000001
BFGS: 40 15:56:42 -274.535836 0.000000
BFGS: 41 15:56:43 -274.535836 0.000000
BFGS: 42 15:56:43 -274.535836 0.000000
BFGS: 43 15:56:44 -274.535836 0.000000
Minimization converged after 43 steps.
Maximum force component: 3.746572450428567e-09 eV/Angstrom
Maximum stress component: 4.7737565078491044e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.14222034e-30 1.06021261e-30 5.17857143e-01]
[0.00000000e+00 1.01663372e-16 4.82142857e-01]
[6.66666667e-01 3.33333333e-01 8.51190476e-01]
[6.66666667e-01 3.33333333e-01 8.15476190e-01]
[3.33333333e-01 6.66666667e-01 1.84523810e-01]
[3.33333333e-01 6.66666667e-01 1.48809524e-01]
[0.00000000e+00 8.83510511e-31 6.72619048e-01]
[0.00000000e+00 1.32526577e-30 3.27380952e-01]
[6.66666667e-01 3.33333333e-01 5.95238095e-03]
[6.66666667e-01 3.33333333e-01 6.60714286e-01]
[3.33333333e-01 6.66666667e-01 3.39285714e-01]
[3.33333333e-01 6.66666667e-01 9.94047619e-01]
[1.84268543e-30 1.23691472e-30 7.08333333e-01]
[0.00000000e+00 7.06808409e-31 2.91666667e-01]
[6.66666667e-01 3.33333333e-01 4.16666667e-02]
[6.66666667e-01 3.33333333e-01 6.25000000e-01]
[3.33333333e-01 6.66666667e-01 3.75000000e-01]
[3.33333333e-01 6.66666667e-01 9.58333333e-01]
[3.90307684e-30 2.29712733e-30 7.67857143e-01]
[0.00000000e+00 7.95159460e-31 2.32142857e-01]
[6.66666667e-01 3.33333333e-01 1.01190476e-01]
[6.66666667e-01 3.33333333e-01 5.65476190e-01]
[3.33333333e-01 6.66666667e-01 4.34523810e-01]
[3.33333333e-01 6.66666667e-01 8.98809524e-01]
[7.06808409e-31 1.41361682e-30 8.03571429e-01]
[0.00000000e+00 1.32526577e-31 1.96428571e-01]
[6.66666667e-01 3.33333333e-01 1.36904762e-01]
[6.66666667e-01 3.33333333e-01 5.29761905e-01]
[3.33333333e-01 6.66666667e-01 4.70238095e-01]
[3.33333333e-01 6.66666667e-01 8.63095238e-01]
[0.00000000e+00 5.30106307e-31 9.10714286e-01]
[0.00000000e+00 2.20877628e-31 8.92857143e-02]
[6.66666667e-01 3.33333333e-01 2.44047619e-01]
[6.66666667e-01 3.33333333e-01 4.22619048e-01]
[3.33333333e-01 6.66666667e-01 5.77380952e-01]
[3.33333333e-01 6.66666667e-01 7.55952381e-01]
[4.56253806e-30 3.00393574e-30 9.46428571e-01]
[0.00000000e+00 1.43570458e-31 5.35714286e-02]
[6.66666667e-01 3.33333333e-01 2.79761905e-01]
[6.66666667e-01 3.33333333e-01 3.86904762e-01]
[3.33333333e-01 6.66666667e-01 6.13095238e-01]
[3.33333333e-01 6.66666667e-01 7.20238095e-01]]
cellpar = Cell([[2.5774965330491355, 2.0206457749517023e-19, -5.159638919490798e-16], [-1.2887482665245678, 2.2321774757868695, 1.027405143307235e-16], [-8.907034526399373e-15, -3.1047215644611968e-15, 44.1948592379206]])
forces = [[ 2.00338202e-27 6.97769287e-28 -9.93812440e-12]
[-2.00338202e-27 -6.97769287e-28 9.93812440e-12]
[ 2.00326906e-27 6.97573634e-28 -9.93812440e-12]
[-2.00338202e-27 -6.97769287e-28 9.93812440e-12]
[ 2.00319140e-27 6.97647004e-28 -9.93812440e-12]
[-2.00343850e-27 -6.97867113e-28 9.93812440e-12]
[-6.08401721e-25 -2.12070823e-25 3.01876716e-09]
[ 6.08401946e-25 2.12071214e-25 -3.01876716e-09]
[-6.08401523e-25 -2.12071214e-25 3.01876716e-09]
[ 6.08402398e-25 2.12070431e-25 -3.01876716e-09]
[-6.08402285e-25 -2.12071214e-25 3.01876716e-09]
[ 6.08402243e-25 2.12070431e-25 -3.01876716e-09]
[-7.55085477e-25 -2.63199096e-25 3.74657245e-09]
[ 7.55085335e-25 2.63198704e-25 -3.74657245e-09]
[-7.55084884e-25 -2.63199487e-25 3.74657245e-09]
[ 7.55085222e-25 2.63198704e-25 -3.74657245e-09]
[-7.55085392e-25 -2.63199194e-25 3.74657245e-09]
[ 7.55085166e-25 2.63198802e-25 -3.74657245e-09]
[ 1.77108395e-25 6.17333887e-26 -8.78768984e-10]
[-1.77108734e-25 -6.17333887e-26 8.78768984e-10]
[ 1.77108734e-25 6.17333887e-26 -8.78768984e-10]
[-1.77108169e-25 -6.17329974e-26 8.78768984e-10]
[ 1.77108480e-25 6.17333398e-26 -8.78768984e-10]
[-1.77108579e-25 -6.17333643e-26 8.78768984e-10]
[ 3.15800787e-26 1.10070719e-26 -1.56691003e-10]
[-3.15800858e-26 -1.10070475e-26 1.56691003e-10]
[ 3.15801917e-26 1.10076589e-26 -1.56691003e-10]
[-3.15800787e-26 -1.10070719e-26 1.56691003e-10]
[ 3.15801917e-26 1.10076589e-26 -1.56691003e-10]
[-3.15801917e-26 -1.10076589e-26 1.56691003e-10]
[-1.06272517e-25 -3.70436544e-26 5.27303815e-10]
[ 1.06272390e-25 3.70438745e-26 -5.27303815e-10]
[-1.06272503e-25 -3.70436789e-26 5.27303815e-10]
[ 1.06273294e-25 3.70436789e-26 -5.27303815e-10]
[-1.06272729e-25 -3.70436789e-26 5.27303815e-10]
[ 1.06273181e-25 3.70436789e-26 -5.27303815e-10]
[-3.03558144e-25 -1.05810752e-25 1.50618979e-09]
[ 3.03558144e-25 1.05809969e-25 -1.50618979e-09]
[-3.03558144e-25 -1.05810752e-25 1.50618979e-09]
[ 3.03557834e-25 1.05810507e-25 -1.50618979e-09]
[-3.03558370e-25 -1.05810556e-25 1.50618979e-09]
[ 3.03557894e-25 1.05810556e-25 -1.50618979e-09]]
stress = [ 2.80731388e-11 2.80731388e-11 -4.77375651e-11 -1.09262467e-24
1.88624865e-24 -9.05605790e-27]
energy per atom = -6.536567527941563
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0